N-(cyclohexylmethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 450708
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(C(=O)N2C(CO)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C
• InChI: InChI=1S/C23H35N3O4/c1-16(2)25-13-19(22(29)24-12-17-8-4-3-5-9-17)21(28)20(14-25)23(30)26-11-7-6-10-18(26)15-27/h13-14,16-18,27H,3-12,15H2,1-2H3,(H,24,29)
• InChIKey: VNWZEMLRUYXYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-5-{[2-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.936014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9961251
• LogD (pH = 7.4): 1.9961262
• Log P: 1.9961262
• 摩尔折射率: 116.4111 cm^3
• 极化性: 44.687813 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -5.63
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 5